Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
791846-40-7 / tert-butyl 4-(4-bromo-2-cyanophenyl)piperazine-1-carboxylate
Basic Information
CAS
791846-40-7
Multi CAS
No
Molecular Formula
BC16H20O2Rn3
Molecular Weight
366.250000
Exact Mass
365.073890
InChI
InChI=1S/C16H20BrN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)14-5-4-13(17)10-12(14)11-18/h4-5,10H,6-9H2,1-3H3
InChIKey
LAYUEAVZGYNCJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
88.88
TPSA
56.57
LogP / Solubility
WLOGP
3.38
MLOGP
2.99
XLogP3
3.1
Consensus LogP
3.16
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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